LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -68.7298 0) to (34.3629 68.7298 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57237 5.57237 3.99461 Created 594 atoms create_atoms CPU = 0.000354052 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57237 5.57237 3.99461 Created 594 atoms create_atoms CPU = 0.000168085 secs 594 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 10 37 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1170 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 10 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.047 | 5.047 | 5.047 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3823.054 0 -3823.054 553.65945 164 0 -3836.0306 0 -3836.0306 -3667.0669 Loop time of 2.3696 on 1 procs for 164 steps with 1170 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3823.0540049 -3836.03059244 -3836.03059244 Force two-norm initial, final = 12.078 0.00698919 Force max component initial, final = 3.97939 0.00118669 Final line search alpha, max atom move = 0.000244141 2.89719e-07 Iterations, force evaluations = 164 325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.336 | 2.336 | 2.336 | 0.0 | 98.58 Neigh | 0.010613 | 0.010613 | 0.010613 | 0.0 | 0.45 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008166 | | | 0.34 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8027 ave 8027 max 8027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152720 ave 152720 max 152720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152720 Ave neighs/atom = 130.53 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.047 | 5.047 | 5.047 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164 0 -3836.0306 0 -3836.0306 -3667.0669 18868.595 203 0 -3836.1092 0 -3836.1092 -1605.4083 18768.915 Loop time of 0.777252 on 1 procs for 39 steps with 1170 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3836.03059244 -3836.1092397 -3836.1092397 Force two-norm initial, final = 38.6693 0.0145014 Force max component initial, final = 30.3493 0.0100334 Final line search alpha, max atom move = 3.05176e-05 3.06196e-07 Iterations, force evaluations = 39 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75984 | 0.75984 | 0.75984 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040748 | 0.0040748 | 0.0040748 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01334 | | | 1.72 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7768 ave 7768 max 7768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153284 ave 153284 max 153284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153284 Ave neighs/atom = 131.012 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 10 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.182 | 5.182 | 5.182 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3836.1092 0 -3836.1092 -1605.4083 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1170 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153572 ave 153572 max 153572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153572 Ave neighs/atom = 131.258 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.182 | 5.182 | 5.182 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -3836.1092 -3836.1092 34.339771 137.45967 3.976184 -1605.4083 -1605.4083 0.855909 -4817.2244 0.14342679 2.5521789 376.74845 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1170 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76786 ave 76786 max 76786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153572 ave 153572 max 153572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153572 Ave neighs/atom = 131.258 Neighbor list builds = 0 Dangerous builds = 0 1170 -3836.10923970002 eV 2.55217894853653 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03